(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid

C25H32N3O6PS — CID 150372131

IUPAC(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid
SMILESCC(C)C[C@H](NP(=O)(O)OCc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccn(C)c2)cc1)C(=O)O
InChIInChI=1S/C25H32N3O6PS/c1-17(2)13-22(27-35(32,33)34-16-21-5-4-12-36-21)24(29)26-23(25(30)31)14-18-6-8-19(9-7-18)20-10-11-28(3)15-20/h4-12,15,17,22-23H,13-14,16H2,1-3H3,(H,26,29)(H,30,31)(H2,27,32,33)/t22-,23-/m0/s1
InChIKeyGXYHISJJKMOYLO-GOTSBHOMSA-N
MW533.59 g/mol
LogP4.19
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid

(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid (PubChem CID 150372131) has the molecular formula C25H32N3O6PS and a molecular weight of 533.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid
PubChem CID150372131
Molecular FormulaC25H32N3O6PS
Molecular Weight533.59 g/mol
Exact Mass533.17
IUPAC Name(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid
SMILESCC(C)C[C@H](NP(=O)(O)OCc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccn(C)c2)cc1)C(=O)O
InChIInChI=1S/C25H32N3O6PS/c1-17(2)13-22(27-35(32,33)34-16-21-5-4-12-36-21)24(29)26-23(25(30)31)14-18-6-8-19(9-7-18)20-10-11-28(3)15-20/h4-12,15,17,22-23H,13-14,16H2,1-3H3,(H,26,29)(H,30,31)(H2,27,32,33)/t22-,23-/m0/s1
InChIKeyGXYHISJJKMOYLO-GOTSBHOMSA-N
XLogP4.19
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 150337704
3-[4-(furan-2-yl)phenyl]-2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]propanoic acid
CID 174366877
2-[[4-methyl-2-[phosphono(thiophen-2-ylmethyl)amino]pentanoyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 174364155
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-2-[[(2S)-2-[[ethoxy(methyl)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54451073
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 151763740
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 150773688
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid (CID 150372131) is (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid is CC(C)C[C@H](NP(=O)(O)OCc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccn(C)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid?
The InChIKey is GXYHISJJKMOYLO-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H32N3O6PS/c1-17(2)13-22(27-35(32,33)34-16-21-5-4-12-36-21)24(29)26-23(25(30)31)14-18-6-8-19(9-7-18)20-10-11-28(3)15-20/h4-12,15,17,22-23H,13-14,16H2,1-3H3,(H,26,29)(H,30,31)(H2,27,32,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid?
(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 4.19, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 150372131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).