2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid

C19H24N4O7 — CID 171843596

IUPAC2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESC=CCOC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H24N4O7/c1-2-8-30-19(29)22-10-15(24)20-11-16(25)23-14(18(28)21-12-17(26)27)9-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,20,24)(H,21,28)(H,22,29)(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyQOWJJDQKDSLCHE-AWEZNQCLSA-N
MW420.42 g/mol
LogP-1.06
Rot. Bonds12

About 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid (PubChem CID 171843596) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
PubChem CID171843596
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESC=CCOC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H24N4O7/c1-2-8-30-19(29)22-10-15(24)20-11-16(25)23-14(18(28)21-12-17(26)27)9-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,20,24)(H,21,28)(H,22,29)(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyQOWJJDQKDSLCHE-AWEZNQCLSA-N
XLogP-1.06
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid (CID 171843596) is 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid is C=CCOC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The InChIKey is QOWJJDQKDSLCHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-2-8-30-19(29)22-10-15(24)20-11-16(25)23-14(18(28)21-12-17(26)27)9-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,20,24)(H,21,28)(H,22,29)(H,23,25)(H,26,27)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 420.42 g/mol, XLogP of -1.06, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 171843596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).