2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid

C16H31N3O5 — CID 88772976

IUPAC2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H31N3O5/c1-5-8-12(14(21)22)18-13(20)11(9-6-7-10-17)19-15(23)24-16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12?/m0/s1
InChIKeyACMPALSTKBJZBZ-PXYINDEMSA-N
MW345.44 g/mol
LogP1.38
Rot. Bonds10

About 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid

2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid (PubChem CID 88772976) has the molecular formula C16H31N3O5 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
PubChem CID88772976
Molecular FormulaC16H31N3O5
Molecular Weight345.44 g/mol
Exact Mass345.23
IUPAC Name2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H31N3O5/c1-5-8-12(14(21)22)18-13(20)11(9-6-7-10-17)19-15(23)24-16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12?/m0/s1
InChIKeyACMPALSTKBJZBZ-PXYINDEMSA-N
XLogP1.38
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 70577002
(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 70577005
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid (CID 88772976) is 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid is CCCC(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid?
The InChIKey is ACMPALSTKBJZBZ-PXYINDEMSA-N. The full InChI is InChI=1S/C16H31N3O5/c1-5-8-12(14(21)22)18-13(20)11(9-6-7-10-17)19-15(23)24-16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12?/m0/s1.
What are the key properties of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid?
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid has a molecular weight of 345.44 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid is sourced from PubChem (CID 88772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).