(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid

C20H21N3O6 — CID 54048659

IUPAC(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid
SMILESNC(=O)N[C@@H](CC(=O)O)C(=O)N(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O6/c21-20(29)22-15(12-17(24)25)18(26)23(14-9-5-2-6-10-14)16(19(27)28)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,24,25)(H,27,28)(H3,21,22,29)/t15-,16-/m0/s1
InChIKeyLRIFQKCBCUUUHK-HOTGVXAUSA-N
MW399.40 g/mol
LogP1.23
Rot. Bonds9

About (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid

(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid (PubChem CID 54048659) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid
PubChem CID54048659
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid
SMILESNC(=O)N[C@@H](CC(=O)O)C(=O)N(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O6/c21-20(29)22-15(12-17(24)25)18(26)23(14-9-5-2-6-10-14)16(19(27)28)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,24,25)(H,27,28)(H3,21,22,29)/t15-,16-/m0/s1
InChIKeyLRIFQKCBCUUUHK-HOTGVXAUSA-N
XLogP1.23
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937671
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
[2-(carbamoylamino)-3-phenylpropyl] carbamate
CID 155892632
[(2S)-1-phenylbutan-2-yl]urea
CID 7452634
CID 160513351
CID 160513351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid (CID 54048659) is (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid is NC(=O)N[C@@H](CC(=O)O)C(=O)N(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid?
The InChIKey is LRIFQKCBCUUUHK-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21N3O6/c21-20(29)22-15(12-17(24)25)18(26)23(14-9-5-2-6-10-14)16(19(27)28)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,24,25)(H,27,28)(H3,21,22,29)/t15-,16-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid?
(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid has a molecular weight of 399.40 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 54048659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).