2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

C29H37N3O7 — CID 177475678

IUPAC2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H37N3O7/c1-29(2,3)39-28(37)31-16-17-32(18-26(34)35)25(33)14-8-9-15-30-27(36)38-19-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,24H,8-9,14-19H2,1-3H3,(H,30,36)(H,31,37)(H,34,35)
InChIKeyKONGDIXONZUYDP-UHFFFAOYSA-N
MW539.63 g/mol
LogP4.13
Rot. Bonds12

About 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 177475678) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID177475678
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Name2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H37N3O7/c1-29(2,3)39-28(37)31-16-17-32(18-26(34)35)25(33)14-8-9-15-30-27(36)38-19-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,24H,8-9,14-19H2,1-3H3,(H,30,36)(H,31,37)(H,34,35)
InChIKeyKONGDIXONZUYDP-UHFFFAOYSA-N
XLogP4.13
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
tert-butyl N-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-oxo-2-[[6-oxo-6-(propylamino)hexyl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethyl]carbamate
CID 59809078
2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylcarbamic acid
CID 170354070
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
CID 58612576
9H-fluoren-9-ylmethyl N-[6-[[6-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-(methylamino)-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809159
2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 90195944
3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 165479645
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
ethane;2-[9H-fluoren-9-ylmethoxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid;9H-fluoren-9-ylmethyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-N-(2-oxobutyl)carbamate;molecular hydrogen;triiodovanadium
CID 160704617
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460

Frequently Asked Questions

What is the IUPAC name of 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 177475678) is 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is KONGDIXONZUYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-29(2,3)39-28(37)31-16-17-32(18-26(34)35)25(33)14-8-9-15-30-27(36)38-19-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,24H,8-9,14-19H2,1-3H3,(H,30,36)(H,31,37)(H,34,35).
What are the key properties of 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 539.63 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 177475678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).