(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid

C20H31N3O4 — CID 11523815

IUPAC(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H31N3O4/c1-5-23(6-2)12-11-21-18(24)15-7-9-16(10-8-15)19(25)22-17(20(26)27)13-14(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
InChIKeyJNXNFYRXVCJEOR-KRWDZBQOSA-N
MW377.49 g/mol
LogP1.99
Rot. Bonds11

About (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 11523815) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid
PubChem CID11523815
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H31N3O4/c1-5-23(6-2)12-11-21-18(24)15-7-9-16(10-8-15)19(25)22-17(20(26)27)13-14(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
InChIKeyJNXNFYRXVCJEOR-KRWDZBQOSA-N
XLogP1.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride
CID 11549056
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid (CID 11523815) is (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid is CCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is JNXNFYRXVCJEOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-23(6-2)12-11-21-18(24)15-7-9-16(10-8-15)19(25)22-17(20(26)27)13-14(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11523815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).