(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C19H29N3O3 — CID 5278244

IUPAC(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C(=O)N1C[C@H](C(=O)O)[C@H](NCc2ccccc2)C1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)19(25)21-11-16(18(23)24)17(12-21)20-10-15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyPDQVCSLJMQPOPB-DLBZAZTESA-N
MW347.46 g/mol
LogP2.40
Rot. Bonds6

About (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278244) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278244
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C(=O)N1C[C@H](C(=O)O)[C@H](NCc2ccccc2)C1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)19(25)21-11-16(18(23)24)17(12-21)20-10-15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyPDQVCSLJMQPOPB-DLBZAZTESA-N
XLogP2.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ac-D-d-I-V-P-Nva-CONHBn
CID 483674
1-Benzyl-3-[2-(1-carboxy-3-methyl-butylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456380
1-Benzyl-3-[2-(1-carboxy-4-methyl-pentylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456384
1-Piperazinecarboxamide, 4-methyl-N-((5-oxo-1-(phenylmethyl)-3-pyrrolidinyl)methyl)-
CID 3025487
Dipeptide diaminobutyroyl benzylamide diacetate
CID 71465152
(3S)-3-acetamido-4-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73345448
(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73351555
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-butyric acid
CID 945258
(1-Benzyl-5-oxo-2-thioxo-imidazolidin-4-yl)-acetic acid
CID 2872068
3-(2-Amino-propionyl)-1-benzyl-2-oxo-imidazolidine-4-carboxylic acid
CID 44331738
2-((Benzylcarbamoyl)amino)-3-methylbutanoic acid
CID 4328293
3-Amino-1-benzylpyrrolidine-3-carboxylic acid
CID 10857011

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278244) is (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C(=O)N1C[C@H](C(=O)O)[C@H](NCc2ccccc2)C1)C(C)C.
What is the InChIKey of (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PDQVCSLJMQPOPB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)19(25)21-11-16(18(23)24)17(12-21)20-10-15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).