(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate

C21H32N3O7P-2 — CID 175683415

IUPAC(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H34N3O7P/c1-4-5-11-17(20(26)27)23-19(25)18(12-15(2)3)24-32(29,30)14-22-21(28)31-13-16-9-7-6-8-10-16/h6-10,15,17-18H,4-5,11-14H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/p-2/t17-,18-/m0/s1
InChIKeyOQXKTCJRFKXWNO-ROUUACIJSA-L
MW469.48 g/mol
LogP0.85
Rot. Bonds14

About (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate

(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate (PubChem CID 175683415) has the molecular formula C21H32N3O7P-2 and a molecular weight of 469.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate
PubChem CID175683415
Molecular FormulaC21H32N3O7P-2
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H34N3O7P/c1-4-5-11-17(20(26)27)23-19(25)18(12-15(2)3)24-32(29,30)14-22-21(28)31-13-16-9-7-6-8-10-16/h6-10,15,17-18H,4-5,11-14H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/p-2/t17-,18-/m0/s1
InChIKeyOQXKTCJRFKXWNO-ROUUACIJSA-L
XLogP0.85
TPSA159.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
CID 118987914
dilithium;(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
CID 118731664
dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoate
CID 71458969
dilithium;(2S)-4,4-dimethyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 118731689
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 175683412
lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731672
dilithium;2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]acetate
CID 71458968
lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731679
lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731678
(2S)-6-amino-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 137348719
(2S)-2-[[(2S)-3-amino-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 129318951
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate (CID 175683415) is (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate?
The InChIKey is OQXKTCJRFKXWNO-ROUUACIJSA-L. The full InChI is InChI=1S/C21H34N3O7P/c1-4-5-11-17(20(26)27)23-19(25)18(12-15(2)3)24-32(29,30)14-22-21(28)31-13-16-9-7-6-8-10-16/h6-10,15,17-18H,4-5,11-14H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/p-2/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate?
(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate has a molecular weight of 469.48 g/mol, XLogP of 0.85, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate is sourced from PubChem (CID 175683415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).