(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid

C22H31N4O7P — CID 151763740

IUPAC(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
SMILESCC(=O)NCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccn2C)cc1)C(=O)O)C(C)C
InChIInChI=1S/C22H31N4O7P/c1-14(2)20(25-34(31,32)33-13-23-15(3)27)21(28)24-18(22(29)30)12-16-7-9-17(10-8-16)19-6-5-11-26(19)4/h5-11,14,18,20H,12-13H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,31,32)/t18-,20-/m0/s1
InChIKeyRRCQOWROMOUQIY-ICSRJNTNSA-N
MW494.49 g/mol
LogP1.63
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid

(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid (PubChem CID 151763740) has the molecular formula C22H31N4O7P and a molecular weight of 494.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
PubChem CID151763740
Molecular FormulaC22H31N4O7P
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
SMILESCC(=O)NCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccn2C)cc1)C(=O)O)C(C)C
InChIInChI=1S/C22H31N4O7P/c1-14(2)20(25-34(31,32)33-13-23-15(3)27)21(28)24-18(22(29)30)12-16-7-9-17(10-8-16)19-6-5-11-26(19)4/h5-11,14,18,20H,12-13H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,31,32)/t18-,20-/m0/s1
InChIKeyRRCQOWROMOUQIY-ICSRJNTNSA-N
XLogP1.63
TPSA158.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(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-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 150337704
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
(2S)-2-[[(2S)-2-[[hydroxy(thiophen-2-ylmethoxy)phosphoryl]amino]-4-methylpentanoyl]amino]-3-[4-(1-methylpyrrol-3-yl)phenyl]propanoic acid
CID 150372131
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
2-[[2-[acetamidomethyl(phosphono)amino]-4-methylpentanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoic acid
CID 174350997
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid (CID 151763740) is (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid is CC(=O)NCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccn2C)cc1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
The InChIKey is RRCQOWROMOUQIY-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H31N4O7P/c1-14(2)20(25-34(31,32)33-13-23-15(3)27)21(28)24-18(22(29)30)12-16-7-9-17(10-8-16)19-6-5-11-26(19)4/h5-11,14,18,20H,12-13H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,31,32)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
(2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid has a molecular weight of 494.49 g/mol, XLogP of 1.63, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[acetamidomethoxy(hydroxy)phosphoryl]amino]-3-methylbutanoyl]amino]-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 151763740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).