(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid

C15H22N4O5 — CID 173499927

IUPAC(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H22N4O5/c16-11(2-1-7-19-15(18)23)14(22)24-10-5-3-9(4-6-10)8-12(17)13(20)21/h3-6,11-12H,1-2,7-8,16-17H2,(H,20,21)(H3,18,19,23)/t11-,12-/m0/s1
InChIKeyCACZRUPXSHWCJE-RYUDHWBXSA-N
MW338.36 g/mol
LogP-0.68
Rot. Bonds9

About (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid

(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid (PubChem CID 173499927) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
PubChem CID173499927
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H22N4O5/c16-11(2-1-7-19-15(18)23)14(22)24-10-5-3-9(4-6-10)8-12(17)13(20)21/h3-6,11-12H,1-2,7-8,16-17H2,(H,20,21)(H3,18,19,23)/t11-,12-/m0/s1
InChIKeyCACZRUPXSHWCJE-RYUDHWBXSA-N
XLogP-0.68
TPSA170.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid (CID 173499927) is (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid is NC(=O)NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid?
The InChIKey is CACZRUPXSHWCJE-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22N4O5/c16-11(2-1-7-19-15(18)23)14(22)24-10-5-3-9(4-6-10)8-12(17)13(20)21/h3-6,11-12H,1-2,7-8,16-17H2,(H,20,21)(H3,18,19,23)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid?
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of -0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 173499927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).