tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate

C27H34N4O7 — CID 71050760

IUPACtert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C27H34N4O7/c1-27(2,3)38-25(35)30-14-16(32)13-29-23(33)12-22(24(28)34)31-26(36)37-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22,32H,12-15H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)/t16?,22-/m0/s1
InChIKeyNSQVCWYGDYFVHY-XLDIYJRPSA-N
MW526.59 g/mol
LogP1.77
Rot. Bonds10

About tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate (PubChem CID 71050760) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate
PubChem CID71050760
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Nametert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C27H34N4O7/c1-27(2,3)38-25(35)30-14-16(32)13-29-23(33)12-22(24(28)34)31-26(36)37-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22,32H,12-15H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)/t16?,22-/m0/s1
InChIKeyNSQVCWYGDYFVHY-XLDIYJRPSA-N
XLogP1.77
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 177277679
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid
CID 4712560
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate (CID 71050760) is tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)CNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.
What is the InChIKey of tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate?
The InChIKey is NSQVCWYGDYFVHY-XLDIYJRPSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-27(2,3)38-25(35)30-14-16(32)13-29-23(33)12-22(24(28)34)31-26(36)37-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22,32H,12-15H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)/t16?,22-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate?
tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate has a molecular weight of 526.59 g/mol, XLogP of 1.77, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 71050760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).