2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid

C14H18N4O5 — CID 87131224

IUPAC2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid
SMILESNC(=O)NCC(=O)CC(=O)Nc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H18N4O5/c15-11(13(21)22)5-8-1-3-9(4-2-8)18-12(20)6-10(19)7-17-14(16)23/h1-4,11H,5-7,15H2,(H,18,20)(H,21,22)(H3,16,17,23)
InChIKeyLNBXGGPOKRXHGJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP-0.79
Rot. Bonds8

About 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid

2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid (PubChem CID 87131224) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid
PubChem CID87131224
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid
SMILESNC(=O)NCC(=O)CC(=O)Nc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H18N4O5/c15-11(13(21)22)5-8-1-3-9(4-2-8)18-12(20)6-10(19)7-17-14(16)23/h1-4,11H,5-7,15H2,(H,18,20)(H,21,22)(H3,16,17,23)
InChIKeyLNBXGGPOKRXHGJ-UHFFFAOYSA-N
XLogP-0.79
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 155319756
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CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
CID 168911388
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
CID 23271553
2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 173094516
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid (CID 87131224) is 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid is NC(=O)NCC(=O)CC(=O)Nc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid?
The InChIKey is LNBXGGPOKRXHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c15-11(13(21)22)5-8-1-3-9(4-2-8)18-12(20)6-10(19)7-17-14(16)23/h1-4,11H,5-7,15H2,(H,18,20)(H,21,22)(H3,16,17,23).
What are the key properties of 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid?
2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid has a molecular weight of 322.32 g/mol, XLogP of -0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 87131224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).