(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C18H27N3O3 — CID 167024634

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)11-19-18(24)16(10-15-8-6-5-7-9-15)21-17(23)13(3)20-14(4)22/h5-9,12-13,16H,10-11H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)/t13-,16-/m0/s1
InChIKeyFJXODZUTFNOCSE-BBRMVZONSA-N
MW333.43 g/mol
LogP1.01
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 167024634) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID167024634
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)11-19-18(24)16(10-15-8-6-5-7-9-15)21-17(23)13(3)20-14(4)22/h5-9,12-13,16H,10-11H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)/t13-,16-/m0/s1
InChIKeyFJXODZUTFNOCSE-BBRMVZONSA-N
XLogP1.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid
CID 102089104
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 167024634) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is FJXODZUTFNOCSE-BBRMVZONSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)11-19-18(24)16(10-15-8-6-5-7-9-15)21-17(23)13(3)20-14(4)22/h5-9,12-13,16H,10-11H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 333.43 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 167024634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).