(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid

C14H28N4O6S — CID 175731532

IUPAC(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.CS(=O)(=O)O
InChIInChI=1S/C13H24N4O3.CH4O3S/c1-7(2)5-9(14)13(20)17-10(11(15)18)6-8-3-4-16-12(8)19;1-5(2,3)4/h7-10H,3-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20);1H3,(H,2,3,4)/t8-,9-,10-;/m0./s1
InChIKeyKTVPHKARXAKQQD-PUBMXKGKSA-N
MW380.47 g/mol
LogP-1.64
Rot. Bonds7

About (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid (PubChem CID 175731532) has the molecular formula C14H28N4O6S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid
PubChem CID175731532
Molecular FormulaC14H28N4O6S
Molecular Weight380.47 g/mol
Exact Mass380.17
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.CS(=O)(=O)O
InChIInChI=1S/C13H24N4O3.CH4O3S/c1-7(2)5-9(14)13(20)17-10(11(15)18)6-8-3-4-16-12(8)19;1-5(2,3)4/h7-10H,3-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20);1H3,(H,2,3,4)/t8-,9-,10-;/m0./s1
InChIKeyKTVPHKARXAKQQD-PUBMXKGKSA-N
XLogP-1.64
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide
CID 166840656
methanesulfonic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 163323578
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
(2S)-2-amino-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-methylpentanamide
CID 155375812
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 169081621
(2S)-2-[[2-amino-3-(2,2-dimethylcyclopropyl)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanamide
CID 166893555
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
N'-[1-[[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide
CID 175537584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid (CID 175731532) is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid is CC(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.CS(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid?
The InChIKey is KTVPHKARXAKQQD-PUBMXKGKSA-N. The full InChI is InChI=1S/C13H24N4O3.CH4O3S/c1-7(2)5-9(14)13(20)17-10(11(15)18)6-8-3-4-16-12(8)19;1-5(2,3)4/h7-10H,3-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20);1H3,(H,2,3,4)/t8-,9-,10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid?
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid has a molecular weight of 380.47 g/mol, XLogP of -1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid is sourced from PubChem (CID 175731532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).