(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate

C19H28N3O7P-2 — CID 118987914

IUPAC(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
SMILESCC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C19H30N3O7P/c1-4-15(17(23)21-16(18(24)25)10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/p-2/t15-,16-/m0/s1
InChIKeyVARZJGDIWXKXFN-HOTGVXAUSA-L
MW441.42 g/mol
LogP0.07
Rot. Bonds12

About (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate

(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate (PubChem CID 118987914) has the molecular formula C19H28N3O7P-2 and a molecular weight of 441.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
PubChem CID118987914
Molecular FormulaC19H28N3O7P-2
Molecular Weight441.42 g/mol
Exact Mass441.17
IUPAC Name(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
SMILESCC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C19H30N3O7P/c1-4-15(17(23)21-16(18(24)25)10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/p-2/t15-,16-/m0/s1
InChIKeyVARZJGDIWXKXFN-HOTGVXAUSA-L
XLogP0.07
TPSA159.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dilithium;(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
CID 118731664
(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate
CID 175683415
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 175683412
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
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)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731672
lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731678
(2S)-2-[[(2S)-3-amino-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 129318951
(2S)-6-amino-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 137348719
dilithium;2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]acetate
CID 118731700

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate (CID 118987914) is (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate is CC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate?
The InChIKey is VARZJGDIWXKXFN-HOTGVXAUSA-L. The full InChI is InChI=1S/C19H30N3O7P/c1-4-15(17(23)21-16(18(24)25)10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/p-2/t15-,16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate?
(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate has a molecular weight of 441.42 g/mol, XLogP of 0.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate is sourced from PubChem (CID 118987914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).