(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid

C18H22N4O3 — CID 108808824

IUPAC(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
SMILESCc1cc(C)nc(NCCCC(=O)N[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C18H22N4O3/c1-12-11-13(2)21-18(20-12)19-10-6-9-15(23)22-16(17(24)25)14-7-4-3-5-8-14/h3-5,7-8,11,16H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/t16-/m0/s1
InChIKeyUMPVHZUWXUQSRO-INIZCTEOSA-N
MW342.40 g/mol
LogP2.23
Rot. Bonds8

About (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid

(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid (PubChem CID 108808824) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
PubChem CID108808824
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
SMILESCc1cc(C)nc(NCCCC(=O)N[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C18H22N4O3/c1-12-11-13(2)21-18(20-12)19-10-6-9-15(23)22-16(17(24)25)14-7-4-3-5-8-14/h3-5,7-8,11,16H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/t16-/m0/s1
InChIKeyUMPVHZUWXUQSRO-INIZCTEOSA-N
XLogP2.23
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
CID 166385936
(2S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-2-phenylacetic acid
CID 119372360
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-phenylacetic acid
CID 65292247
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylpropanoic acid
CID 62876566
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 108787713
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid (CID 108808824) is (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid is Cc1cc(C)nc(NCCCC(=O)N[C@H](C(=O)O)c2ccccc2)n1.
What is the InChIKey of (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid?
The InChIKey is UMPVHZUWXUQSRO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-11-13(2)21-18(20-12)19-10-6-9-15(23)22-16(17(24)25)14-7-4-3-5-8-14/h3-5,7-8,11,16H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid?
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid has a molecular weight of 342.40 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 108808824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).