(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid

C13H17N3O4 — CID 103999864

IUPAC(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
SMILESCNC(=O)CCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17N3O4/c1-14-10(17)7-8-15-13(20)16-11(12(18)19)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyHIBJSSHDMLPAMM-NSHDSACASA-N
MW279.30 g/mol
LogP0.25
Rot. Bonds6

About (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid

(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid (PubChem CID 103999864) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
PubChem CID103999864
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
SMILESCNC(=O)CCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17N3O4/c1-14-10(17)7-8-15-13(20)16-11(12(18)19)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyHIBJSSHDMLPAMM-NSHDSACASA-N
XLogP0.25
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
(2R)-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2-phenylacetic acid
CID 61203429
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
CID 103994194
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
CID 104866571
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid (CID 103999864) is (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid is CNC(=O)CCNC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid?
The InChIKey is HIBJSSHDMLPAMM-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-10(17)7-8-15-13(20)16-11(12(18)19)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid?
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid has a molecular weight of 279.30 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid is sourced from PubChem (CID 103999864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).